ACCESSION: MSBNK-Keio_Univ-KO008952
RECORD_TITLE: E-64; LC-ESI-IT; MS3; m/z: 358/330; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E015
COMMENT: [MS2] KO008950

CH$NAME: E-64
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₇N₅O₅
CH$EXACT_MASS: 357.20122
CH$SMILES: NC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)C(O1)C(C(O)=O)1
CH$IUPAC: InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)
CH$LINK: CAS 66701-25-5
CH$LINK: CHEBI 30270
CH$LINK: CHEMPDB E64
CH$LINK: KEGG C01341
CH$LINK: NIKKAJI J22.188K
CH$LINK: PUBCHEM 4546
CH$LINK: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.95/0.95

MS$FOCUSED_ION: PRECURSOR_M/Z 358/330
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03dl-0590000000-dc31fe557c6d74362a50
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  94.2 2.00 1
  95.0 4.58 1
  97.1 246.41 48
  99.2 46.41 9
  104.0 22.58 4
  111.0 2.75 1
  112.0 22.08 4
  113.0 6.83 1
  114.1 4944.02 965
  115.1 277.82 54
  116.1 31.58 6
  126.1 21.00 4
  128.1 16.92 3
  129.1 16.33 3
  131.1 120.74 24
  138.1 4.17 1
  139.0 48.50 9
  140.1 45.41 9
  141.1 91.91 18
  142.1 96.33 19
  149.1 1.50 1
  151.1 4.50 1
  152.1 7.17 1
  153.0 6.25 1
  154.1 13.50 3
  155.0 20.25 4
  156.1 261.82 51
  157.1 20.50 4
  158.0 3.75 1
  159.2 6.92 1
  165.1 3.25 1
  166.1 25.67 5
  167.2 14.50 3
  168.2 4.25 1
  168.9 22.67 4
  171.2 27.58 5
  172.1 322.15 63
  180.2 5.50 1
  180.9 5.08 1
  182.1 39.91 8
  183.2 28.66 6
  184.2 70.49 14
  185.0 30.08 6
  186.1 6.17 1
  187.1 5.25 1
  189.1 2.75 1
  193.2 2.25 1
  194.1 19.25 4
  195.1 6.42 1
  196.3 19.00 4
  199.1 48.91 10
  200.1 140.83 27
  202.1 73.99 14
  207.1 14.42 3
  208.1 35.25 7
  209.1 65.91 13
  210.2 425.97 83
  211.1 239.81 47
  212.0 16.50 3
  214.2 6.33 1
  223.1 3.67 1
  224.1 59.83 12
  225.2 21.42 4
  226.2 12.92 3
  227.1 93.33 18
  228.1 38.41 7
  232.0 4.33 1
  235.1 7.25 1
  236.1 16.50 3
  237.2 32.17 6
  238.2 27.42 5
  241.1 3.25 1
  242.4 12.42 2
  243.1 3.50 1
  244.2 5116.62 999
  249.3 53.91 11
  250.2 88.00 17
  251.1 10.67 2
  252.3 70.91 14
  253.1 81.91 16
  254.2 111.16 22
  255.2 11.42 2
  260.3 10.42 2
  266.2 56.16 11
  267.2 42.58 8
  268.3 26.75 5
  270.2 1970.73 385
  271.2 650.54 127
  272.3 1.33 1
  277.2 29.25 6
  278.1 127.91 25
  279.1 3.08 1
  282.2 6.17 1
  284.3 36.08 7
  288.2 157.49 31
  288.9 6.33 1
  294.2 191.32 37
  295.2 623.97 122
  296.2 293.31 57
  296.8 1.42 1
  302.3 42.42 8
  312.2 128.91 25
  313.2 861.11 168
  330.2 108.83 21
  392.1 3.08 1
//